bis(2-heptylcyclopenta-1,3-diene);iron(2+)

C24H38Fe — CID 20531351

IUPACbis(2-heptylcyclopenta-1,3-diene);iron(2+)
SMILESCCCCCCCC1=[C-]CC=C1.CCCCCCCC1=[C-]CC=C1.[Fe+2]
InChIInChI=1S/2C12H19.Fe/c2*1-2-3-4-5-6-9-12-10-7-8-11-12;/h2*7,10H,2-6,8-9H2,1H3;/q2*-1;+2
InChIKeyUUKGLLDCDIBVLJ-UHFFFAOYSA-N
MW382.41 g/mol
LogP8.07
Rot. Bonds12

About bis(2-heptylcyclopenta-1,3-diene);iron(2+)

bis(2-heptylcyclopenta-1,3-diene);iron(2+) (PubChem CID 20531351) has the molecular formula C24H38Fe and a molecular weight of 382.41 g/mol. Its IUPAC name is bis(2-heptylcyclopenta-1,3-diene);iron(2+).

Molecular Properties

Compound Namebis(2-heptylcyclopenta-1,3-diene);iron(2+)
PubChem CID20531351
Molecular FormulaC24H38Fe
Molecular Weight382.41 g/mol
Exact Mass382.23
IUPAC Namebis(2-heptylcyclopenta-1,3-diene);iron(2+)
SMILESCCCCCCCC1=[C-]CC=C1.CCCCCCCC1=[C-]CC=C1.[Fe+2]
InChIInChI=1S/2C12H19.Fe/c2*1-2-3-4-5-6-9-12-10-7-8-11-12;/h2*7,10H,2-6,8-9H2,1H3;/q2*-1;+2
InChIKeyUUKGLLDCDIBVLJ-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride
CID 87133265
manganese;2-pentylcyclopenta-1,3-diene
CID 174921079
sodium 2-pentylcyclopenta-1,3-diene
CID 173389427
tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 22311232
hafnium(4+);bis(2-pentylcyclopenta-1,3-diene);dichloride
CID 22325444
bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)
CID 22023571
2-butylcyclopenta-1,3-diene;hafnium;dibromide
CID 174700616
bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride
CID 53471296
2-butylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 87550907
bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride
CID 22323867
sodium;2-hexylcyclopenta-1,3-diene;oxolane
CID 175411309
bis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride
CID 87997533

Frequently Asked Questions

What is the IUPAC name of bis(2-heptylcyclopenta-1,3-diene);iron(2+)?
The IUPAC name of bis(2-heptylcyclopenta-1,3-diene);iron(2+) (CID 20531351) is bis(2-heptylcyclopenta-1,3-diene);iron(2+).
What is the SMILES notation for bis(2-heptylcyclopenta-1,3-diene);iron(2+)?
The canonical SMILES for bis(2-heptylcyclopenta-1,3-diene);iron(2+) is CCCCCCCC1=[C-]CC=C1.CCCCCCCC1=[C-]CC=C1.[Fe+2].
What is the InChIKey of bis(2-heptylcyclopenta-1,3-diene);iron(2+)?
The InChIKey is UUKGLLDCDIBVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H19.Fe/c2*1-2-3-4-5-6-9-12-10-7-8-11-12;/h2*7,10H,2-6,8-9H2,1H3;/q2*-1;+2.
What are the key properties of bis(2-heptylcyclopenta-1,3-diene);iron(2+)?
bis(2-heptylcyclopenta-1,3-diene);iron(2+) has a molecular weight of 382.41 g/mol, XLogP of 8.07, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-heptylcyclopenta-1,3-diene);iron(2+) is sourced from PubChem (CID 20531351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).